4-(3-cyanophenyl)-2-methylidenebutanoic acid

C12H11NO2 — CID 68515092

IUPAC4-(3-cyanophenyl)-2-methylidenebutanoic acid
SMILESC=C(CCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C12H11NO2/c1-9(12(14)15)5-6-10-3-2-4-11(7-10)8-13/h2-4,7H,1,5-6H2,(H,14,15)
InChIKeyIPZISINYHNZKLW-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.13
Rot. Bonds4

About 4-(3-cyanophenyl)-2-methylidenebutanoic acid

4-(3-cyanophenyl)-2-methylidenebutanoic acid (PubChem CID 68515092) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 4-(3-cyanophenyl)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(3-cyanophenyl)-2-methylidenebutanoic acid
PubChem CID68515092
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name4-(3-cyanophenyl)-2-methylidenebutanoic acid
SMILESC=C(CCc1cccc(C#N)c1)C(=O)O
InChIInChI=1S/C12H11NO2/c1-9(12(14)15)5-6-10-3-2-4-11(7-10)8-13/h2-4,7H,1,5-6H2,(H,14,15)
InChIKeyIPZISINYHNZKLW-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-[3-(3-cyanoprop-1-ynyl)phenyl]propanoic acid
CID 170475346
3-propylbenzonitrile
CID 18415311
3-[2-(4-hydroxyphenyl)ethyl]benzonitrile
CID 46195954
N-(3-cyanophenyl)-N-methyl-3-phenylpropanamide
CID 47407952
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-but-3-ynylbenzonitrile
CID 54192305
2-cyano-N-[(3-cyanophenyl)methyl]-2-methylpropanamide
CID 61059964
3-methylbut-1-ene;3-propylbenzonitrile
CID 164902179
3-(3-cyanophenyl)-N-(1H-imidazol-2-yl)propanamide
CID 70138927
5-[(3-cyanophenyl)methylamino]furan-2-carboxylic acid
CID 62312630

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanophenyl)-2-methylidenebutanoic acid?
The IUPAC name of 4-(3-cyanophenyl)-2-methylidenebutanoic acid (CID 68515092) is 4-(3-cyanophenyl)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(3-cyanophenyl)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(3-cyanophenyl)-2-methylidenebutanoic acid is C=C(CCc1cccc(C#N)c1)C(=O)O.
What is the InChIKey of 4-(3-cyanophenyl)-2-methylidenebutanoic acid?
The InChIKey is IPZISINYHNZKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-9(12(14)15)5-6-10-3-2-4-11(7-10)8-13/h2-4,7H,1,5-6H2,(H,14,15).
What are the key properties of 4-(3-cyanophenyl)-2-methylidenebutanoic acid?
4-(3-cyanophenyl)-2-methylidenebutanoic acid has a molecular weight of 201.22 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanophenyl)-2-methylidenebutanoic acid is sourced from PubChem (CID 68515092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).